Q-Chem 分子密度計算軟體-資安軟體/研究分析軟體/心理學軟體/新永資訊有限公司

Q-Chem 分子密度計算軟體

Q-Chem 分子密度計算軟體

  • Q-Chem 分子密度計算軟體
  • 編號
  • 類別
    計算化學軟體
  • 介紹
  • 價格

Q-Chem 分子密度計算軟體

Q-Chem is the up-to-date non empirical electronic structural calculation program. First principle calculation of ground state and excitation state of the molecule is made possible, many calculation technique and the tool are offered as the ab initio software package where one is integrated.
The coverage of Q-Chem is wide, can estimate following ones.
  •  •  Molecular structure
  •  •  Chemical reaction
  •  •  Molecular vibration
  •  •  Electronic spectrum
  •  •  NMR spectrum
  •  •  Solvation effect

The new function of Q-Chem 3.2:

  •  •  The DFT functional option which is added anew:
    •   º   Long distance exchange interaction revision (LRC) functional
    •   º   Baer-Neuhauser-Livshits (BNL) functional
    • Variation of ωB97 functional
    •   º   Restraint conditionality DFT (CDFT)
    •   º   The empirical dispersion revision which is by Grimme
  •  •  Solvation model
    •   º   SM8 model for hydration and organic solvent (energy calculation analytical slope)
    •   º   Update of Onsager reaction place model
  •  •  Analysis of interaction between molecules:
    •   º   SCF which uses the complete localization molecular track for molecular interaction (SCF-MI)
    •   º   The Roothaan step which follows to SCF-MI (Roothaan-step) revision
    •   º   Energy bisection (EDA)
    •   º   COVP for charge-transfer (Complimentary occupied-virtual pair) analysis
    •   º   BSSE which is automated (basis-set superposition error) calculation
  •  •  Analysis of electronic movement
  •  •  Relief restraint for SCF focus (Relaxed constraint) algorithm (RCA)
  •  •  G3Large basis functional system for transition metal
  •  •  New MP2 option:
    •   º   The energy due to double basis type RIMP2 method analytical slope
    •   º   O2 energy analytical slope
  •  •  The calculation method where the wave function base in order to calculate the property of excitation state efficiently is new
    •   º   SOS-CIS for excitation state (D) energy
    •   º   SOS-CIS for excitation state (D0) energy and slope
  •  •  Connection cluster method (Coupled-cluster methods):
    •   º   IP-CISD energy and slope
    •   º   EOM-IP-CCSD energy and slope
    •   º   The parallel calculation in the connection cluster method which uses OpenMP
  •  •  QM/MM method:
    •   º   QM/MM complete Hessian appraisal
    •   º   QM/MM MBH (mobile-block) hessian appraisal
    •   º   Description of MM atom which uses the Gaussian nonlocalized electron
  •  •  The vibrational analysis which uses Partial Hessian method
  •  •  Wave function analytical tool:
    •   º   Improvement of localization tracked calculation algorithm
    •   º   Dispersion multipolar analysis
    •   º   Analytical Wigner distribution function
 

Gaussian 09 量子化學計算軟體

Gaussian 09 is up-to-date version in the electronic structural calculation program Gaussian series. It is used by the people of the new research area where the chemist, the chemical engineer, the raw chemist and there is the physical chemist and chemically an interest. Gaussian, quality of the various molecules which are induced from fundamental calculation the basic law of quantum chemistry as a foundation, and together, estimates the frequency of energy, molecular structure and molecular type. To call the short-lived intermediate field and transition state structure not only the stable molec

特價0

Gaussian 09 量子化學計算軟體
Gaussian 09 量子化學計算軟體

HSC Chemistry 9

Outotec's Chemical Reaction and Equilibrium Software HSC Chemistry is the world's favorite thermochemical software with a versatile flowsheet simulation module. HSC is designed for various kinds of chemical reactions and equilibria calculations as well as process simulation.

特價0

HSC Chemistry 9
HSC Chemistry 9

GaussView 5 量子化學計算軟體

GaussView can use all function of Gaussian is graphical user interface. It can use Gaussian simply by using GaussView.

特價0

GaussView 5  量子化學計算軟體
GaussView 5  量子化學計算軟體

公司資訊

立即聯繫

透過以下方式迅速的聯絡我們

2018© Copyright All Rights Reserved

蘋果網頁設計
資安軟體量身規劃資訊安全零死角,提供有效方案,以期協助企業運用新科技改善及提升其商業服務及價值,資安軟體達到運用新科技最佳化商業營運及價值的目標。秉持讓客戶可以安心、輕鬆、有效的享用現代科技有線網路。資安軟體秉持讓客戶可以安心、輕鬆、有效的享用現代科技有線網路